1-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-hydroxyethanone

C15H19F2NO2 — CID 95550338

IUPAC1-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-hydroxyethanone
SMILESO=C(CO)N1CCC[C@H](CCc2ccc(F)cc2F)C1
InChIInChI=1S/C15H19F2NO2/c16-13-6-5-12(14(17)8-13)4-3-11-2-1-7-18(9-11)15(20)10-19/h5-6,8,11,19H,1-4,7,9-10H2/t11-/m1/s1
InChIKeyYYXBAQGHIURALL-LLVKDONJSA-N
MW283.32 g/mol
LogP2.13
Rot. Bonds4

About 1-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-hydroxyethanone

1-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-hydroxyethanone (PubChem CID 95550338) has the molecular formula C15H19F2NO2 and a molecular weight of 283.32 g/mol. Its IUPAC name is 1-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-hydroxyethanone
PubChem CID95550338
Molecular FormulaC15H19F2NO2
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Name1-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-hydroxyethanone
SMILESO=C(CO)N1CCC[C@H](CCc2ccc(F)cc2F)C1
InChIInChI=1S/C15H19F2NO2/c16-13-6-5-12(14(17)8-13)4-3-11-2-1-7-18(9-11)15(20)10-19/h5-6,8,11,19H,1-4,7,9-10H2/t11-/m1/s1
InChIKeyYYXBAQGHIURALL-LLVKDONJSA-N
XLogP2.13
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(methylamino)ethanone
CID 56880670
N-[2-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]acetamide
CID 45235185
methyl 4-[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutanoate
CID 42381858
1-[3-(2-aminoethyl)piperidin-1-yl]-2-(2,4-difluorophenyl)ethanone;hydrochloride
CID 120727582
1-[3-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]piperidin-2-one
CID 45237321
1-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-3-pyrazin-2-ylpropan-1-one
CID 25460368
3-[2-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]oxadiazol-3-ium-5-olate
CID 45222170
1-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(2-ethylimidazol-1-yl)ethanone
CID 56874156
3-(2,4-difluorophenyl)-1-[(3S)-3-(3-methoxypropyl)piperidin-1-yl]propan-1-one
CID 97136529
[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(4-hydroxy-3-methylphenyl)methanone
CID 95553293
2-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]propane-1,3-diol
CID 95550680
[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 42415250

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-hydroxyethanone (CID 95550338) is 1-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-hydroxyethanone is O=C(CO)N1CCC[C@H](CCc2ccc(F)cc2F)C1.
What is the InChIKey of 1-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-hydroxyethanone?
The InChIKey is YYXBAQGHIURALL-LLVKDONJSA-N. The full InChI is InChI=1S/C15H19F2NO2/c16-13-6-5-12(14(17)8-13)4-3-11-2-1-7-18(9-11)15(20)10-19/h5-6,8,11,19H,1-4,7,9-10H2/t11-/m1/s1.
What are the key properties of 1-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-hydroxyethanone?
1-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-hydroxyethanone has a molecular weight of 283.32 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 95550338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).